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    CAS 119302-19-1

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 119302-19-1, Qy44ap6hzh, 2,3-epoxy-1h-cyclopenta[a]phenanthrene,androstan-17-ol, 2alpha,3alpha-epoxy-16beta-(1-pyrrolidinyl)-5alpha-androstan-17beta-ol, Androstan-17-ol, 2,3-epoxy-16-(1-pyrrolidinyl)-, (2a,3a,5a,16b,17b)-, (2alpha,3alpha,5alpha,16beta,17beta)-2,3-epoxy-16-(1-pyrrolidinyl)androstan-17-ol
    Molecular Formula
    C23H37NO2
    Molecular Weight
    359.5  g/mol
    InChI Key
    OPYVYACKKDTREB-NXECLLCESA-N
    FDA UNII
    QY44AP6HZH
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,2S,4R,6S,8S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
    2.1.2 InChI
    InChI=1S/C23H37NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-21,25H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,19-,20+,21-,22-,23-/m0/s1
    2.1.3 InChI Key
    OPYVYACKKDTREB-NXECLLCESA-N
    2.1.4 Canonical SMILES
    CC12CCC3C(C1CC(C2O)N4CCCC4)CCC5C3(CC6C(C5)O6)C
    2.1.5 Isomeric SMILES
    C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)N4CCCC4)CC[C@@H]5[C@@]3(C[C@@H]6[C@H](C5)O6)C
    2.2 Other Identifiers
    2.2.1 UNII
    QY44AP6HZH
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 119302-19-1

    2. Qy44ap6hzh

    3. 2,3-epoxy-1h-cyclopenta[a]phenanthrene,androstan-17-ol

    4. 2alpha,3alpha-epoxy-16beta-(1-pyrrolidinyl)-5alpha-androstan-17beta-ol

    5. Androstan-17-ol, 2,3-epoxy-16-(1-pyrrolidinyl)-, (2a,3a,5a,16b,17b)-

    6. (2alpha,3alpha,5alpha,16beta,17beta)-2,3-epoxy-16-(1-pyrrolidinyl)androstan-17-ol

    7. (1s,2s,4r,6s,8s,11r,12s,14s,15r,16s)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

    8. 2,3-epoxy-1h-cyclopenta(a)phenanthrene,androstan-17-ol

    9. Androstan-17-ol, 2,3-epoxy-16-(1-pyrrolidinyl)-, (2alpha,3alpha,5alpha,16beta,17beta)-

    10. (2a,3a,5a,16b,17b)-2,3-epoxy-16-(1-pyrrolidinyl)androstan-17-ol

    11. Unii-qy44ap6hzh

    12. Ec 601-593-4

    13. Rocuronium Impurity 2

    14. Schembl3837726

    15. Dtxsid201174294

    16. Zinc22010902

    17. Akos015896060

    18. Ac-5925

    19. A848323

    20. 2alpha,3alpha-epoxy-16beta-(1-pyrrolidinyl)-5alpha-androstane-17beta-ol

    21. (2

    22. A,3

    23. A,5

    24. A,16

    25. A,17

    26. A)-2,3-epoxy-16-(1-pyrrolidinyl)androstan-17-ol

    27. (2alpha,3alpha,5alpha,16beta,17beta)-2,3-epoxy-16-(1-pyrrolidinyl)-androstan-17-ol

    28. (2alpha,3alpha,5alpha,16beta,17beta)2,3-epoxy-16-(1-pyrrolidinyl )-androstan-17-ol

    29. (2alpha,3alpha,5alpha,16beta,17beta)2,3-epoxy-16-(1-pyrrolidinyl)-androstan-17-ol

    30. 2.alpha.,3.alpha.-epoxy-16.beta.-(1-pyrrolidinyl)-5.alpha.-androstan-17.beta.-ol

    31. (2.alpha.,3.alpha.,5.alpha.,16.beta.,17.beta.)-2,3-epoxy-16-(1-pyrrolidinyl)androstan-17-ol

    32. Androstan-17-ol, 2,3-epoxy-16-(1-pyrrolidinyl)-, (2.alpha.,3.alpha.,5.alpha.,16.beta.,17.beta.)-

    2.4 Create Date
    2007-05-22
    3 Chemical and Physical Properties
    Molecular Weight 359.5 g/mol
    Molecular Formula C23H37NO2
    XLogP34.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass359.282429423 g/mol
    Monoisotopic Mass359.282429423 g/mol
    Topological Polar Surface Area36 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity589
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1